N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide

C26H37N3O4S — CID 132678026

IUPACN-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-6-23(26(31)27-7-2)28(19-22-15-10-8-13-20(22)3)25(30)17-12-18-29(34(5,32)33)24-16-11-9-14-21(24)4/h8-11,13-16,23H,6-7,12,17-19H2,1-5H3,(H,27,31)
InChIKeyOCUHGMOYIHXGBY-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.79
Rot. Bonds12

About N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide

N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132678026) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID132678026
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC NameN-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-6-23(26(31)27-7-2)28(19-22-15-10-8-13-20(22)3)25(30)17-12-18-29(34(5,32)33)24-16-11-9-14-21(24)4/h8-11,13-16,23H,6-7,12,17-19H2,1-5H3,(H,27,31)
InChIKeyOCUHGMOYIHXGBY-UHFFFAOYSA-N
XLogP3.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132943716
N-butyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132733517
2-[benzyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-butylbutanamide
CID 132725700
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125094173
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132944400
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684880
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682348
4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125055152
2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680102
2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132689210
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 125084407
N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132986878

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide (CID 132678026) is N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide is CCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is OCUHGMOYIHXGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-6-23(26(31)27-7-2)28(19-22-15-10-8-13-20(22)3)25(30)17-12-18-29(34(5,32)33)24-16-11-9-14-21(24)4/h8-11,13-16,23H,6-7,12,17-19H2,1-5H3,(H,27,31).
What are the key properties of N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 487.67 g/mol, XLogP of 3.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132678026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).